N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide

C31H35N3O2 — CID 10184418

IUPACN-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide
SMILESCc1ccc(-n2c(-c3ccccc3)nc3ccc(OCCCCCC(=O)NC4CCC4)cc32)cc1C
InChIInChI=1S/C31H35N3O2/c1-22-15-16-26(20-23(22)2)34-29-21-27(17-18-28(29)33-31(34)24-10-5-3-6-11-24)36-19-8-4-7-14-30(35)32-25-12-9-13-25/h3,5-6,10-11,15-18,20-21,25H,4,7-9,12-14,19H2,1-2H3,(H,32,35)
InChIKeyVOTIVYSZBZSXEN-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.92
Rot. Bonds10

About N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide

N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide (PubChem CID 10184418) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide.

Molecular Properties

Compound NameN-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide
PubChem CID10184418
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC NameN-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide
SMILESCc1ccc(-n2c(-c3ccccc3)nc3ccc(OCCCCCC(=O)NC4CCC4)cc32)cc1C
InChIInChI=1S/C31H35N3O2/c1-22-15-16-26(20-23(22)2)34-29-21-27(17-18-28(29)33-31(34)24-10-5-3-6-11-24)36-19-8-4-7-14-30(35)32-25-12-9-13-25/h3,5-6,10-11,15-18,20-21,25H,4,7-9,12-14,19H2,1-2H3,(H,32,35)
InChIKeyVOTIVYSZBZSXEN-UHFFFAOYSA-N
XLogP6.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide?
The IUPAC name of N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide (CID 10184418) is N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide.
What is the SMILES notation for N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide?
The canonical SMILES for N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide is Cc1ccc(-n2c(-c3ccccc3)nc3ccc(OCCCCCC(=O)NC4CCC4)cc32)cc1C.
What is the InChIKey of N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide?
The InChIKey is VOTIVYSZBZSXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22-15-16-26(20-23(22)2)34-29-21-27(17-18-28(29)33-31(34)24-10-5-3-6-11-24)36-19-8-4-7-14-30(35)32-25-12-9-13-25/h3,5-6,10-11,15-18,20-21,25H,4,7-9,12-14,19H2,1-2H3,(H,32,35).
What are the key properties of N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide?
N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide has a molecular weight of 481.64 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide is sourced from PubChem (CID 10184418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).